[5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate

C32H30N2O7 — CID 571060

About [5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate

[5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate (PubChem CID 571060) has the molecular formula C32H30N2O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is [5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate.

Molecular Properties

• Compound Name: [5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate
• PubChem CID: 571060
• Molecular Formula: C32H30N2O7
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.21
• IUPAC Name: [5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate
• SMILES: C=C(C)C1Cc2c(ccc(C3=NN(C(C)=O)C4COc5cc(OC)c(OC)cc5C34)c2OC(=O)c2ccccc2)O1
• InChI: InChI=1S/C32H30N2O7/c1-17(2)25-14-22-24(40-25)12-11-20(31(22)41-32(36)19-9-7-6-8-10-19)30-29-21-13-27(37-4)28(38-5)15-26(21)39-16-23(29)34(33-30)18(3)35/h6-13,15,23,25,29H,1,14,16H2,2-5H3
• InChIKey: BDBCJEXISGKXDH-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 95.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate?

The IUPAC name of [5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate (CID 571060) is [5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate.

What is the SMILES notation for [5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate?

The canonical SMILES for [5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate is C=C(C)C1Cc2c(ccc(C3=NN(C(C)=O)C4COc5cc(OC)c(OC)cc5C34)c2OC(=O)c2ccccc2)O1.

What is the InChIKey of [5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate?

The InChIKey is BDBCJEXISGKXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O7/c1-17(2)25-14-22-24(40-25)12-11-20(31(22)41-32(36)19-9-7-6-8-10-19)30-29-21-13-27(37-4)28(38-5)15-26(21)39-16-23(29)34(33-30)18(3)35/h6-13,15,23,25,29H,1,14,16H2,2-5H3.

What are the key properties of [5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate?

[5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate has a molecular weight of 554.60 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate is sourced from PubChem (CID 571060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).